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V(Fe4Co)2

Alexandria ALEX

Alex-ID: agm005977752 · Space group: C2/m (#12)

Basic Information

Formula
V(Fe4Co)2
Alex-ID
agm005977752
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.37
ų
Cell a
4.1627
Å
Cell b
5.5617
Å
Cell c
6.6931
Å
α angle
111.03
°
β angle
103.60
°
γ angle
100.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(Fe4Co)2
V
1.00 · 9.1%
Fe
8.00 · 72.7%
Co
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3555
eV/atom
Formation energy
0.2754
eV/atom
Corrected total energy
-88.0383
eV
Raw total energy
-88.0383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.3350
Total magnetisation
20.3332
μB

Additional Information

Prototype ID

AB2C8_279_spg12

Decomposition

V3Fe13 Fe2Co VCo3

Computed at

2023-10-01 18:32:27

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005977752).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005977752
data_agm005977752
_cell_length_a     4.16267
_cell_length_b     5.56170
_cell_length_c     6.69309
_cell_angle_alpha  111.02504
_cell_angle_beta   103.60361
_cell_angle_gamma  100.50679
_cell_volume       134.36788
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  V1 V 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.18584 0.34466 0.22964 1.00000
  Fe2 Fe 0.95620 0.11502 0.77036 1.00000
  Fe3 Fe 0.70129 0.39303 1.00000 1.00000
  Fe4 Fe 0.70312 0.20312 0.40624 1.00000
  Fe5 Fe 0.29688 0.79688 0.59376 1.00000
  Fe6 Fe 0.29871 0.60697 0.00000 1.00000
  Fe7 Fe 0.04380 0.88498 0.22964 1.00000
  Fe8 Fe 0.81416 0.65534 0.77036 1.00000
  Co1 Co 0.69650 0.69650 0.39299 1.00000
  Co2 Co 0.30350 0.30350 0.60701 1.00000
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